1.0 2016-09-30 23:19:56 UTC 2020-04-22 15:16:46 UTC BMDB0006045 BMDB06045 Dityrosine Bityrosine O,O'-dityrosine O,O-Dityrosine 2-Amino-3-[4'-(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-4-yl]propanoate C18H20N2O6 360.3612 360.132136382 2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid 2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid 980-21-2 NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26) FHOZGLMQYMAREG-UHFFFAOYSA-N belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Organic compounds Lignans, neolignans and related compounds Lignans, neolignans and related compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alpha amino acids Amino acids Amphetamines and derivatives Aralkylamines Biphenyls and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Biphenyl Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Neolignan skeleton Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Primary aliphatic amine Primary amine Aromatic homomonocyclic compounds Solid logp -2.78 ALOGPS logs -3.84 ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 1.56 ChemAxon pka_strongest_basic 9.94 ChemAxon iupac 2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid ChemAxon average_mass 360.3612 ChemAxon mono_mass 360.132136382 ChemAxon smiles NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O ChemAxon formula C18H20N2O6 ChemAxon inchi InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26) ChemAxon inchikey FHOZGLMQYMAREG-UHFFFAOYSA-N ChemAxon polar_surface_area 167.1 ChemAxon refractivity 93.27 ChemAxon polarizability 37.15 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 15180 Specdb::CMs 38947 Specdb::CMs 152850 Specdb::NmrOneD 150100 Specdb::NmrOneD 150101 Specdb::NmrOneD 150102 Specdb::NmrOneD 150103 Specdb::NmrOneD 150104 Specdb::NmrOneD 150105 Specdb::NmrOneD 150106 Specdb::NmrOneD 150107 Specdb::NmrOneD 150108 Specdb::NmrOneD 150109 Specdb::NmrOneD 150110 Specdb::NmrOneD 150111 Specdb::NmrOneD 150112 Specdb::NmrOneD 150113 Specdb::NmrOneD 150114 Specdb::NmrOneD 150115 Specdb::NmrOneD 150116 Specdb::NmrOneD 150117 Specdb::NmrOneD 150118 Specdb::NmrOneD 150119 Specdb::MsMs 67995 Specdb::MsMs 67996 Specdb::MsMs 67997 Specdb::MsMs 125937 Specdb::MsMs 125938 Specdb::MsMs 125939 Specdb::MsMs 2771189 Specdb::MsMs 2771190 Specdb::MsMs 2771191 Specdb::MsMs 2907801 Specdb::MsMs 2907802 Specdb::MsMs 2907803 FDB023818 21233943 53477799 C00054519